Erratum: Computed Potential Curve and Spectroscopic Constants for Beryllium Oxide Ground State in Molecular Orbital Approximation

1964 ◽  
Vol 41 (8) ◽  
pp. 2554-2554
Author(s):  
M. Yoshimine
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Beryllium Oxide ◽  
Potential Curve ◽  
Spectroscopic Constants ◽  
Orbital Approximation

scholarly journals Resonance Stabilization Study of Some Fullerenes Cn(20 ≤ n ≤ 88): Is n = 32 a ‘Magic’ Number?

1999 ◽  
Vol 23 (1) ◽  
pp. 52-53
Author(s):  
Mansour Zahedi ◽  
Mohammed Al-Kobaisi (Latif)
Keyword(s):  
Mass Spectrum ◽  
Molecular Orbital ◽  
Magic Number ◽  
Resonance Stabilization ◽  
Orbital Approximation ◽  
Orbital Axis

A π-orbital axis vector (POAV) analysis used in Hückel molecular orbital approximation calculations indicates that the cutoff in the fullerene mass spectrum at C n ( n = 32) must naturally occur with no need to define a ‘magic’ number.

scholarly journals A Class of Non-Kekulé Molecules with Low Excitation Energies

2007 ◽  
Vol 62 (11) ◽  
pp. 1433-1436
Author(s):  
Fritz Dietz ◽  
Nedko Drebov ◽  
Nikolai Tyutyulkov
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Excitation Energies ◽  
Triplet Ground State ◽  
Molecular Systems ◽  
Structural Principle

A class of non-Kekulé molecular systems with a new structural principle and low excitation energies or with a triplet ground state was investigated theoretically. The systems consist of a non-Kekulé monoradical, possessing a non-bonding molecular orbital linked in a specific way to another monoradical.

Orbital-based Descriptions of Electron Configurations, Ionization, Excitation, and Bonding

2020 ◽  
pp. 188-216
Author(s):  
Jochen Autschbach
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Orbital Energy ◽  
Chemical Bonds ◽  
Theory Construction ◽  
Electronic Excitations ◽  
Energy Gaps ◽  
Koopmans Theorem ◽  
Total Energies ◽  
Ground State Electron

This chapter deals with quantitative aspects of molecular orbital (MO) theory: Construction of an orbital diagram, bonding and antibonding overlap, Koopmans’ theorem, orbital energies versus total energies, an explanation of the unintuitive ground state electron configurations seen for some neutral transition metals, and a discussion of orbital energy gaps versus electronic excitations and other observable energy gaps. Localized MOs show the chemical bonds expected from the Lewis structure more readily than the canonical orbitals obtained from solving the SCF equations. It is shown that the delocalization of localized, not the canonical, MOs shows whether a system is delocalized. Algorithms by which to obtain localized MOs are sketched.

Two-dimensional hydrogen molecule and the alternant-molecular-orbital approximation

1986 ◽  
Vol 33 (4) ◽  
pp. 2791-2794 ◽  
Author(s):  
E. A. de Andrada e Silva ◽  
I. C. da Cunha Lima ◽  
A. Ferreira da Silva
Keyword(s):  
Molecular Orbital ◽  
Hydrogen Molecule ◽  
Two Dimensional ◽  
Orbital Approximation
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